7-[(3-chlorophenyl)methyl]-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione

C24H25ClN6O4 — CID 666650

IUPAC7-[(3-chlorophenyl)methyl]-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2Cc2cccc(Cl)c2)n(C)c1=O
InChIInChI=1S/C24H25ClN6O4/c1-27-21-20(23(33)28(2)24(27)34)31(14-16-5-3-6-17(25)13-16)19(26-21)15-29-8-10-30(11-9-29)22(32)18-7-4-12-35-18/h3-7,12-13H,8-11,14-15H2,1-2H3
InChIKeyZIZZUWNEYAIMGP-UHFFFAOYSA-N
MW496.96 g/mol
LogP1.69
Rot. Bonds5

About 7-[(3-chlorophenyl)methyl]-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione

7-[(3-chlorophenyl)methyl]-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 666650) has the molecular formula C24H25ClN6O4 and a molecular weight of 496.96 g/mol. Its IUPAC name is 7-[(3-chlorophenyl)methyl]-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[(3-chlorophenyl)methyl]-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID666650
Molecular FormulaC24H25ClN6O4
Molecular Weight496.96 g/mol
Exact Mass496.16
IUPAC Name7-[(3-chlorophenyl)methyl]-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2Cc2cccc(Cl)c2)n(C)c1=O
InChIInChI=1S/C24H25ClN6O4/c1-27-21-20(23(33)28(2)24(27)34)31(14-16-5-3-6-17(25)13-16)19(26-21)15-29-8-10-30(11-9-29)22(32)18-7-4-12-35-18/h3-7,12-13H,8-11,14-15H2,1-2H3
InChIKeyZIZZUWNEYAIMGP-UHFFFAOYSA-N
XLogP1.69
TPSA98.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.96
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 7-[(3-chlorophenyl)methyl]-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione with MolForge

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Related Compounds

8-{[4-(furan-2-ylcarbonyl)piperazin-1-yl]methyl}-1,3-dimethyl-7-(3-methylbutyl)-3,7-dihydro-1H-purine-2,6-dione
CID 4894361
1H-Purine-2,6-dione, 3,7-dihydro-8-((2-furanylmethyl)amino)-3-methyl-7-(phenylmethyl)-
CID 1084944
1H-Purine-2,6-dione, 3,7-dihydro-8-((2-furanylmethyl)amino)-3-methyl-7-(2-phenoxyethyl)-
CID 1084969
7-(2-Chlorobenzyl)-8-((2-furylmethyl)amino)-3-ME-3,7-dihydro-1H-purine-2,6-dione
CID 1081556
3-(4-fluorobenzyl)-8-(furan-2-ylmethyl)-1-methyl-7,8-dihydro-1H-imidazo[2,1-f]purine-2,4(3H,6H)-dione
CID 4971481
3-benzyl-8-[(furan-2-yl)methyl]-1-methyl-1H,2H,3H,4H,6H,7H,8H-imidazo[1,2-g]purine-2,4-dione
CID 4901642
7-(2-chlorobenzyl)-8-[(2-furylmethyl)amino]-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 660575
8-Benzyl-3-(furan-2-ylmethyl)-7-methyl-1-propylpurine-2,6-dione
CID 11143352
8-{[4-(furan-2-carbonyl)piperazin-1-yl]methyl}-1,3-dimethyl-7-[(3-methylphenyl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 4898835
[4-[5-Tert-butyl-3-[(2-chlorophenyl)methyl]-7-triazolo[4,5-d]pyrimidinyl]-1-piperazinyl]-(2-furanyl)methanone
CID 652723
8-((furan-2-ylmethyl)amino)-1,3-dimethyl-7-phenethyl-1H-purine-2,6(3H,7H)-dione
CID 657471
8-(Furan-2-ylmethylamino)-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 657698

Frequently Asked Questions

What is the IUPAC name of 7-[(3-chlorophenyl)methyl]-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[(3-chlorophenyl)methyl]-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione (CID 666650) is 7-[(3-chlorophenyl)methyl]-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[(3-chlorophenyl)methyl]-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[(3-chlorophenyl)methyl]-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(CN3CCN(C(=O)c4ccco4)CC3)n2Cc2cccc(Cl)c2)n(C)c1=O.
What is the InChIKey of 7-[(3-chlorophenyl)methyl]-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is ZIZZUWNEYAIMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN6O4/c1-27-21-20(23(33)28(2)24(27)34)31(14-16-5-3-6-17(25)13-16)19(26-21)15-29-8-10-30(11-9-29)22(32)18-7-4-12-35-18/h3-7,12-13H,8-11,14-15H2,1-2H3.
What are the key properties of 7-[(3-chlorophenyl)methyl]-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione?
7-[(3-chlorophenyl)methyl]-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 496.96 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3-chlorophenyl)methyl]-8-[[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 666650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).